Canonical Smiles : CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
Inchi Key : MBMBGCFOFBJSGT-KUBAVDMBSA-N
IUPAC : (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Pubchem ID : 445580
Smiles : CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.24
Volume : 388.193
Density : 0.846
nHA : 2
nHD : 1
nRot : 14
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 7
Flexibility : 2
Stereo Centers : 0
TPSA : 37.3
logS : -5.384
logP: 6.699
logD7.4 : 4.803
ABSORPTION
Caco-2 Permeability : -4.63
MDCK Permeability : 0.00000744128
Pgp-inhibitor : 0
Pgp-substrate : 0.011
HIA : 0.009
F20% : 0
F30% : 0.921
DISTRIBUTION
PPB : 0.838766
VD : 0.748
BBB Penetration : 0.404
Fu : 0.0497194
METABOLISM
CYP 1A2 inhibitor : 0.065
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.979
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.378
CYP 3A4 substrate : 0.024
|
|
MEDICINAL CHEMISTRY
QED : 0.367
SAscore : 3.199
Fsp : 0.409
MCE-18 : 0
NPscore : 1.021
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.001
DILI : 0.002
AMES Toxicity : 0.802
Rat Oral Acute Toxicity : 0
FDAMDD : 0.016
Skin Sensitization : 0.984
Carcinogencity : 0.185
Eye Corrosion : 0.994
Eye Irritation : 0.98
Respiratory Toxicity : 0.751
Bioconcentration Factor : 1.196
IGC50 : 2.938
LC50FM : 4.473
LC50DM : 3.578
NR-AR : 0.712
NR-AR-LBD: 0.803
NR-AhR : 0.014
NR-Aromatase : 0.017
NR-ER : 0.11
NR-ER-LBD : 0.468
NR-PPAR-gamma : 0.983
SR-ARE : 0.731
SR-ATAD5 : 0.004
SR-HSE : 0.892
SR-MMP : 0.24
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.988
t1/2 : 0.633
|